6-[(3-methoxyphenyl)methoxy]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 524227
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C26H30N4O4S/c1-18(2)25-28-23(17-35-25)26(32)30-14-22(34-16-19-7-6-9-21(11-19)33-3)13-29(24(31)15-30)12-20-8-4-5-10-27-20/h4-11,17-18,22H,12-16H2,1-3H3
• InChIKey: KZIJNYMCOXZOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-isopropyl-1,3-thiazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.370695
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7795165
• LogD (pH = 7.4): 2.7969747
• Log P: 2.797202
• 摩尔折射率: 132.8625 cm^3
• 极化性: 51.293053 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.48
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6